69780641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 19 19 20 20 21 21 22 22 24 25 25 26 27 28 29 29 29 30 31 31 32 32 32 33 33 33 34 36 36 37 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 18 57 19 58 21 59 23 24 67 27 68 26 34 73 35 49 97 49 98 99 100 101 20 32 33 35 71 72 18 19 20 50 18 21 22 51 52 23 24 26 53 25 29 23 27 28 30 31 28 30 35 54 55 56 34 36 60 61 62 63 64 65 66 37 37 69 70 39 40 74 75 41 76 77 42 78 79 43 80 81 44 82 83 45 84 85 46 86 87 47 88 89 48 90 91 49 92 93 94 95 96 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 18 20 19 50 2 1 17 18 22 21 51 2 1 18 1 17 16 52 2 1 19 2 16 23 24 1 1 20 14 16 26 53 1 1 21 3 17 25 29 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 8.7698 7.9038 11.0198 8.7698 6.6788 10.5182 5.2397 12.3555 5.2436 3.6452 4.5112 8.8413 0.5369 7.0214 4.3718 7.9038 9.6359 8.7698 7.9038 7.0099 10.5298 9.6359 8.7698 7.0099 11.4359 6.1038 10.5298 6.1038 10.0198 11.4359 12.367 6.1612 7.8932 12.367 5.2397 13.3108 13.3108 9.7073 8.8413 10.5733 7.9753 11.4394 7.1092 12.3054 6.2432 13.1714 5.3772 14.0374 4.5112 8.6399 9.6293 8.2329 7.551 10.5531 9.7036 9.4865 9.3068 7.5053 10.7036 12.3599 6.4774 5.6279 5.8451 8.197 8.4337 7.5894 6.0695 11.0516 13.8466 13.8466 3.836 4.3694 12.8888 9.3088 10.1059 9.2398 8.4428 10.9719 10.1748 7.5767 8.3738 11.0408 11.8379 7.5078 6.7107 12.7039 11.9069 5.8447 6.6418 12.7729 13.57 5.7757 4.9787 14.3474 14.5744 13.7275 3.1082 9.3782 8.3044 1.0739 0 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 9.0061 7.5061 11.5774 5.7887 4.4284 1.8664 2.8939 2.8939 3.3939 1.8939 3.4285 3.4285 1.8939 1.3939 1.3592 2.9147 2.9147 1.3592 1.873 4.2887 1.873 3.4716 4.9384 4.9184 1.3161 1.3697 2.9364 1.8514 8.5061 9.0061 9.0061 8.5061 8.5061 9.0061 9.0061 8.5061 8.5061 9.0061 9.0061 8.5061 2.4689 3.7438 3.7039 3.7312 4.6049 4.822 3.9725 4.7039 0.4189 4.8336 4.0916 5.4718 5.2546 4.4051 4.3779 5.2222 5.4589 0.3009 0.0431 3.2484 1.5393 1.5543 2.4864 0 8.0311 8.0311 9.481 9.481 9.481 9.481 8.0311 8.0311 8.0311 8.0311 9.481 9.481 9.481 9.481 8.0311 8.0311 8.0311 8.0311 9.481 9.481 8.4692 9.3161 9.543 8.6961 11.8874 11.8874 6.0987 6.0987 5 5 5 5 5 6 8 8 8 8 8 8 16 17 18 19 20 21 25 25 30 31 34 36 50 51 1 2 14 3 30 31 34 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320E834002008802A1D21802820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;dodecanoic acid;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;lauric acid;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C12H24O2.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2-11H2,1H3,(H,13,14);2*1H2/t12-,13-,14+,17+,21-,22+;;;/m1.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FTCFSTWXMITLMF-QLIALXNNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 696.34693972 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H52N2O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 696.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=O)O.C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 696.34693972 49 6 6 0 0 0 0 0 4 -1